1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C21H37IN6 — CID 111568152

About 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111568152) has the molecular formula C21H37IN6 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111568152
• Molecular Formula: C21H37IN6
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCC1CCCCN1CCN/C(=N\C)NCc1ccnc(N2CCCC2)c1.I
• InChI: InChI=1S/C21H36N6.HI/c1-3-19-8-4-5-12-26(19)15-11-24-21(22-2)25-17-18-9-10-23-20(16-18)27-13-6-7-14-27;/h9-10,16,19H,3-8,11-15,17H2,1-2H3,(H2,22,24,25);1H
• InChIKey: QGSVCDVYQXIEHS-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111568152) is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCC1CCCCN1CCN/C(=N\C)NCc1ccnc(N2CCCC2)c1.I.

What is the InChIKey of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is QGSVCDVYQXIEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6.HI/c1-3-19-8-4-5-12-26(19)15-11-24-21(22-2)25-17-18-9-10-23-20(16-18)27-13-6-7-14-27;/h9-10,16,19H,3-8,11-15,17H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111568152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).